3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one

C14H15NO2 — CID 104787914

IUPAC3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one
SMILESO=C1C=C(N2CCOc3ccccc3C2)CC1
InChIInChI=1S/C14H15NO2/c16-13-6-5-12(9-13)15-7-8-17-14-4-2-1-3-11(14)10-15/h1-4,9H,5-8,10H2
InChIKeyFYCUGCKFKMEVNP-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.13
Rot. Bonds1

About 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one

3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one (PubChem CID 104787914) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one
PubChem CID104787914
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one
SMILESO=C1C=C(N2CCOc3ccccc3C2)CC1
InChIInChI=1S/C14H15NO2/c16-13-6-5-12(9-13)15-7-8-17-14-4-2-1-3-11(14)10-15/h1-4,9H,5-8,10H2
InChIKeyFYCUGCKFKMEVNP-UHFFFAOYSA-N
XLogP2.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one?
The IUPAC name of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one (CID 104787914) is 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one?
The canonical SMILES for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one is O=C1C=C(N2CCOc3ccccc3C2)CC1.
What is the InChIKey of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one?
The InChIKey is FYCUGCKFKMEVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c16-13-6-5-12(9-13)15-7-8-17-14-4-2-1-3-11(14)10-15/h1-4,9H,5-8,10H2.
What are the key properties of 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one?
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one has a molecular weight of 229.28 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopent-2-en-1-one is sourced from PubChem (CID 104787914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).